N-(3-acetamidophenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase编号: 221656
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H24N4O3/c1-15(28)24-16-5-4-6-17(13-16)25-22(29)9-10-23(30)27-12-11-21-19(14-27)18-7-2-3-8-20(18)26-21/h2-8,13,26H,9-12,14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: XMPBEVQAIMYIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC传统名: N-(3-acetamidophenyl)-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

登记号

• PubChem SID: 164277566
• PubChem CID: 29147916

理论计算性质

• Acid pKa: 13.662921
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.468362
• LogD (pH = 7.4): 1.4683619
• Log P: 1.4683621
• 摩尔折射率: 117.2895 cm^3
• 极化性: 44.564 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds